4,5-bis(butylsulfanyl)pyrene

C24H26S2 — CID 58825746

IUPAC4,5-bis(butylsulfanyl)pyrene
SMILESCCCCSc1c(SCCCC)c2cccc3ccc4cccc1c4c32
InChIInChI=1S/C24H26S2/c1-3-5-15-25-23-19-11-7-9-17-13-14-18-10-8-12-20(22(18)21(17)19)24(23)26-16-6-4-2/h7-14H,3-6,15-16H2,1-2H3
InChIKeyZVCMQMYEIFSKND-UHFFFAOYSA-N
MW378.61 g/mol
LogP8.37
Rot. Bonds8

About 4,5-bis(butylsulfanyl)pyrene

4,5-bis(butylsulfanyl)pyrene (PubChem CID 58825746) has the molecular formula C24H26S2 and a molecular weight of 378.61 g/mol. Its IUPAC name is 4,5-bis(butylsulfanyl)pyrene.

Molecular Properties

Compound Name4,5-bis(butylsulfanyl)pyrene
PubChem CID58825746
Molecular FormulaC24H26S2
Molecular Weight378.61 g/mol
Exact Mass378.15
IUPAC Name4,5-bis(butylsulfanyl)pyrene
SMILESCCCCSc1c(SCCCC)c2cccc3ccc4cccc1c4c32
InChIInChI=1S/C24H26S2/c1-3-5-15-25-23-19-11-7-9-17-13-14-18-10-8-12-20(22(18)21(17)19)24(23)26-16-6-4-2/h7-14H,3-6,15-16H2,1-2H3
InChIKeyZVCMQMYEIFSKND-UHFFFAOYSA-N
XLogP8.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.61
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4,5-bis(dodecylsulfanyl)pyrene;1-butylsulfanylpyrene;4-butylsulfanylpyrene;1-[(4-methylsulfanylphenyl)sulfanylmethyl]pyrene;1-(phenylsulfanylmethyl)pyrene
CID 160590339
1-heptylsulfanyl-2-methoxynaphthalene
CID 10755818
butane;perylene
CID 159762170
1-chloropentane;perylene
CID 174651563
8-butylbenzo[e]pyrene
CID 150037437
heptane;phenanthrene
CID 157482146
1-butoxyperylene
CID 175026597
2-butylsulfanyl-3-methylaniline
CID 115551262
6-decylsulfanyl-13-methylpentacene
CID 134467528
1-hexadecylpyrene
CID 12966317
2-butylsulfanyl-6-(chloromethyl)pyridine
CID 151483030
12-hexyl-12-azoniaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-1(27),2(11),3(8),4,6,9,12,14,16(28),17,19,21,23,25-tetradecaene
CID 102026640

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(butylsulfanyl)pyrene?
The IUPAC name of 4,5-bis(butylsulfanyl)pyrene (CID 58825746) is 4,5-bis(butylsulfanyl)pyrene.
What is the SMILES notation for 4,5-bis(butylsulfanyl)pyrene?
The canonical SMILES for 4,5-bis(butylsulfanyl)pyrene is CCCCSc1c(SCCCC)c2cccc3ccc4cccc1c4c32.
What is the InChIKey of 4,5-bis(butylsulfanyl)pyrene?
The InChIKey is ZVCMQMYEIFSKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26S2/c1-3-5-15-25-23-19-11-7-9-17-13-14-18-10-8-12-20(22(18)21(17)19)24(23)26-16-6-4-2/h7-14H,3-6,15-16H2,1-2H3.
What are the key properties of 4,5-bis(butylsulfanyl)pyrene?
4,5-bis(butylsulfanyl)pyrene has a molecular weight of 378.61 g/mol, XLogP of 8.37, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(butylsulfanyl)pyrene is sourced from PubChem (CID 58825746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).